GENERAL INFO

Title: 000186758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 14
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1828.64779635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6499 -7.9686 2.3114 10.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7479 -196.6400 -220.5360 8.9488 4.2034 -4.1748

JOB |

Energies

Energy Value Units
SCF Done: -1828.64777394 Eh
Zero-point correction 0.457921 Eh
Thermal correction to Energy 0.491570 Eh
Thermal correction to Enthalpy 0.492515 Eh
Thermal correction to Gibbs Free Energy 0.393254 Eh
Sum of electronic and zero-point Energies -1828.189853 Eh
Sum of electronic and thermal Energies -1828.156203 Eh
Sum of electronic and thermal Enthalpies -1828.155259 Eh
Sum of electronic and thermal Free Energies -1828.254520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6063 -9.1285 -2.1062 10.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7489 -198.1141 -220.3153 -4.2190 5.0763 4.9268

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